[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C19H14ClF2N3O4 — CID 55427553

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccc(F)cc2)no1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H14ClF2N3O4/c20-12-3-6-14(22)15(9-12)23-16(26)10-28-18(27)8-7-17-24-19(25-29-17)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2,(H,23,26)
InChIKeyPSMLEIKXBJGQDJ-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.78
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55427553) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55427553
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccc(F)cc2)no1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C19H14ClF2N3O4/c20-12-3-6-14(22)15(9-12)23-16(26)10-28-18(27)8-7-17-24-19(25-29-17)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2,(H,23,26)
InChIKeyPSMLEIKXBJGQDJ-UHFFFAOYSA-N
XLogP3.78
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627555
[2-(2-fluoroanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665903
N-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26687929
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659144
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 33121550
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 27926197
[2-(3-methylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665890
[2-(3-ethylanilino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34420099
methyl 3-[[2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]acetyl]amino]benzoate
CID 34420742
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665938
[2-(3-fluorophenyl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8825758

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55427553) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is O=C(COC(=O)CCc1nc(-c2ccc(F)cc2)no1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is PSMLEIKXBJGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c20-12-3-6-14(22)15(9-12)23-16(26)10-28-18(27)8-7-17-24-19(25-29-17)11-1-4-13(21)5-2-11/h1-6,9H,7-8,10H2,(H,23,26).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 421.79 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55427553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).